2-methyl-N-[3-methyl-4-[3-[2-(piperidin-3-ylamino)-4-pyridinyl]pyrazin-2-yl]oxynaphthalen-1-yl]propane-2-sulfonamide

C29H34N6O3S — CID 176688289

About 2-methyl-N-[3-methyl-4-[3-[2-(piperidin-3-ylamino)-4-pyridinyl]pyrazin-2-yl]oxynaphthalen-1-yl]propane-2-sulfonamide

2-methyl-N-[3-methyl-4-[3-[2-(piperidin-3-ylamino)-4-pyridinyl]pyrazin-2-yl]oxynaphthalen-1-yl]propane-2-sulfonamide (PubChem CID 176688289) has the molecular formula C29H34N6O3S and a molecular weight of 546.70 g/mol. Its IUPAC name is 2-methyl-N-[3-methyl-4-[3-[2-(piperidin-3-ylamino)-4-pyridinyl]pyrazin-2-yl]oxynaphthalen-1-yl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-methyl-4-[3-[2-(piperidin-3-ylamino)-4-pyridinyl]pyrazin-2-yl]oxynaphthalen-1-yl]propane-2-sulfonamide
• PubChem CID: 176688289
• Molecular Formula: C29H34N6O3S
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.24
• IUPAC Name: 2-methyl-N-[3-methyl-4-[3-[2-(piperidin-3-ylamino)-4-pyridinyl]pyrazin-2-yl]oxynaphthalen-1-yl]propane-2-sulfonamide
• SMILES: Cc1cc(NS(=O)(=O)C(C)(C)C)c2ccccc2c1Oc1nccnc1-c1ccnc(NC2CCCNC2)c1
• InChI: InChI=1S/C29H34N6O3S/c1-19-16-24(35-39(36,37)29(2,3)4)22-9-5-6-10-23(22)27(19)38-28-26(32-14-15-33-28)20-11-13-31-25(17-20)34-21-8-7-12-30-18-21/h5-6,9-11,13-17,21,30,35H,7-8,12,18H2,1-4H3,(H,31,34)
• InChIKey: JNWWQJKQSCATBT-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-methyl-4-[3-[2-(piperidin-3-ylamino)-4-pyridinyl]pyrazin-2-yl]oxynaphthalen-1-yl]propane-2-sulfonamide?

The IUPAC name of 2-methyl-N-[3-methyl-4-[3-[2-(piperidin-3-ylamino)-4-pyridinyl]pyrazin-2-yl]oxynaphthalen-1-yl]propane-2-sulfonamide (CID 176688289) is 2-methyl-N-[3-methyl-4-[3-[2-(piperidin-3-ylamino)-4-pyridinyl]pyrazin-2-yl]oxynaphthalen-1-yl]propane-2-sulfonamide.

What is the SMILES notation for 2-methyl-N-[3-methyl-4-[3-[2-(piperidin-3-ylamino)-4-pyridinyl]pyrazin-2-yl]oxynaphthalen-1-yl]propane-2-sulfonamide?

The canonical SMILES for 2-methyl-N-[3-methyl-4-[3-[2-(piperidin-3-ylamino)-4-pyridinyl]pyrazin-2-yl]oxynaphthalen-1-yl]propane-2-sulfonamide is Cc1cc(NS(=O)(=O)C(C)(C)C)c2ccccc2c1Oc1nccnc1-c1ccnc(NC2CCCNC2)c1.

What is the InChIKey of 2-methyl-N-[3-methyl-4-[3-[2-(piperidin-3-ylamino)-4-pyridinyl]pyrazin-2-yl]oxynaphthalen-1-yl]propane-2-sulfonamide?

The InChIKey is JNWWQJKQSCATBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3S/c1-19-16-24(35-39(36,37)29(2,3)4)22-9-5-6-10-23(22)27(19)38-28-26(32-14-15-33-28)20-11-13-31-25(17-20)34-21-8-7-12-30-18-21/h5-6,9-11,13-17,21,30,35H,7-8,12,18H2,1-4H3,(H,31,34).

What are the key properties of 2-methyl-N-[3-methyl-4-[3-[2-(piperidin-3-ylamino)-4-pyridinyl]pyrazin-2-yl]oxynaphthalen-1-yl]propane-2-sulfonamide?

2-methyl-N-[3-methyl-4-[3-[2-(piperidin-3-ylamino)-4-pyridinyl]pyrazin-2-yl]oxynaphthalen-1-yl]propane-2-sulfonamide has a molecular weight of 546.70 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-methyl-4-[3-[2-(piperidin-3-ylamino)-4-pyridinyl]pyrazin-2-yl]oxynaphthalen-1-yl]propane-2-sulfonamide is sourced from PubChem (CID 176688289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).